GENERAL INFO

Title: 000009623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.704317057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5600 -0.0005 0.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1132 -23.7769 -19.0057 -0.0004 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -312.704317056 Eh
Zero-point correction 0.012294 Eh
Thermal correction to Energy 0.015783 Eh
Thermal correction to Enthalpy 0.016727 Eh
Thermal correction to Gibbs Free Energy -0.013737 Eh
Sum of electronic and zero-point Energies -312.692023 Eh
Sum of electronic and thermal Energies -312.688534 Eh
Sum of electronic and thermal Enthalpies -312.687590 Eh
Sum of electronic and thermal Free Energies -312.718054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 0.0001 0.0005 0.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8352 -22.1132 -19.0057 0.0000 0.0001 0.0000

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